Incorrect Jiso values for zigzag magnetic order

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WEN-SHIN LU

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Jun 18, 2025, 5:30:49 PMJun 18
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Dear developers,

I've recently working on one of vdw magnetic material family, and can not obtain correct Jiso.
Before I suspected that the underestimated Jiso values are caused by lattice constants variation. But I adjusted the lattice constant of a, the values didn't change much.
For the reference, I expect J1 ~ 1.2 meV and J3 ~ - 7 meV. However, my results show almost a half of these values. Could anyone tell me what happened? I am looking forward to hearing any solutions.

I attached my Wannier90 output files and the TB2J exchange results. One is lattice constant a = 5.9 and the other is a=5.81 (pristine). Thanks.

_hr.dat is too large that can not be attached here.

Best,
Wen Shin
Wannier90-pristine.zip
a=5.9-JvsR.pdf
Wannier90-a=5.9.zip
pristine-JvsR.pdf
pristine-exchange.out
a=5.9-exchange.out

Xu He

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Jun 18, 2025, 5:43:49 PMJun 18
to TB2J

Hello, 
Your Wannier function seems to be well converged. 
"For the reference, I expect J1 ~ 1.2 meV and J3 ~ - 7 meV", could you be more specific on these reference values? How are they obtained. 
There are other possibilities but I suggest checking the convention first: there are different conventions in the Heisenberg model and there could be factors of two between them, which needs to be carefully checked. 
Best regards, 
HeXu

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WEN-SHIN LU

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Jun 18, 2025, 5:52:07 PMJun 18
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Hi HeXu,

I really appreciate your quick response!
I looked into some references that indicate J1 ~ 2.4 meV and J3 ~ -13 meV. Some of references were using TB2J package.
The values of J1 ~ 1.2 meV and J3 ~ - 7 meV should be shown in the output of TB2J before factors of two.


Best,
Wen Shin
mail...@gmail.com 在 2025年6月18日 星期三下午2:43:49 [UTC-7] 的信中寫道：
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